MMsINC Database Search


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MMsINC code: MMs02931138

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O=C(NC(C)C)c1cc(nc2c1cccc2)-c1cn(nc1C)CC

InChI:

InChI=1/C19H22N4O/c1-5-23-11-16(13(4)22-23)18-10-15(19(24)20-12(2)3)14-8-6-7-9-17(14)21-18/h6-12H,5H2,1-4H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9519 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -4.1398	SlogP: 3.83122	Reactive groups: 0

Topological Properties
Globularity: 0.0407593	Sterimol/B1: 2.53109	Sterimol/B2: 3.42144	Sterimol/B3: 4.06246
Sterimol/B4: 9.88344	Sterimol/L: 14.5024

Surface and Volume Properties
Accessible surface: 609.032	Positive charged surface: 391.869	Negative charged surface: 211.757	Volume: 326.25
Hydrophobic surface: 472.986	Hydrophilic surface: 136.046

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.