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MMsINC code: MMs00280813

Type: Ionized
Formula: C₁₉H₂₉N₄O₂+

SMILES:

O=C1N(N=C(c2c1cccc2)C(C(=O)NCC[NH+](CC)CC)C)CC

InChI:

InChI=1/C19H28N4O2/c1-5-22(6-2)13-12-20-18(24)14(4)17-15-10-8-9-11-16(15)19(25)23(7-3)21-17/h8-11,14H,5-7,12-13H2,1-4H3,(H,20,24)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9948 kcal/mol

Physical Properties
Molecular Weight: 345.467 g/mol	logS: -3.19685	SlogP: 0.5434	Reactive groups: 0

Topological Properties
Globularity: 0.145198	Sterimol/B1: 2.55217	Sterimol/B2: 4.66773	Sterimol/B3: 4.85238
Sterimol/B4: 9.4941	Sterimol/L: 15.2554

Surface and Volume Properties
Accessible surface: 644.565	Positive charged surface: 458.07	Negative charged surface: 186.495	Volume: 359.75
Hydrophobic surface: 491.246	Hydrophilic surface: 153.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00280812
ASINEX-ZINC02904894