MMsINC Database Search


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MMsINC code: MMs00327612

Type: Neutral
Formula: C₁₈H₂₆N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)C(C)=C(N3CCN1CCCCC1)C)C

InChI:

InChI=1/C18H26N6O2/c1-12-13(2)24-14-15(20(3)18(26)21(4)16(14)25)19-17(24)23(12)11-10-22-8-6-5-7-9-22/h5-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6524 kcal/mol

Physical Properties
Molecular Weight: 358.446 g/mol	logS: -2.67	SlogP: 2.0392	Reactive groups: 0

Topological Properties
Globularity: 0.042824	Sterimol/B1: 2.49434	Sterimol/B2: 2.96634	Sterimol/B3: 3.73205
Sterimol/B4: 8.80411	Sterimol/L: 17.7067

Surface and Volume Properties
Accessible surface: 617.406	Positive charged surface: 486.132	Negative charged surface: 131.275	Volume: 347.5
Hydrophobic surface: 516.105	Hydrophilic surface: 101.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules

MMs00327613
ASINEX-ZINC04370675