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ASINEX-ZINC04945680

MMsINC code: MMs00410715

Type: Ionized
Formula: C₂₀H₂₇N₆O₄+

SMILES:

O1CC[NH+](CC1)CCNc1nc2N(C)C(=O)NC(=O)c2n1CC(O)c1ccccc1

InChI:

InChI=1/C20H26N6O4/c1-24-17-16(18(28)23-20(24)29)26(13-15(27)14-5-3-2-4-6-14)19(22-17)21-7-8-25-9-11-30-12-10-25/h2-6,15,27H,7-13H2,1H3,(H,21,22)(H,23,28,29)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1137 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.474 g/mol	logS: -2.92286	SlogP: -0.3948	Reactive groups: 0

Topological Properties
Globularity: 0.0555483	Sterimol/B1: 3.17994	Sterimol/B2: 3.34565	Sterimol/B3: 3.74192
Sterimol/B4: 11.324	Sterimol/L: 16.5544

Surface and Volume Properties
Accessible surface: 680.289	Positive charged surface: 507.12	Negative charged surface: 173.169	Volume: 388.75
Hydrophobic surface: 476.673	Hydrophilic surface: 203.616

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00410714
ASINEX-ZINC04945680