MMsINC Database Search


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MMsINC code: MMs01012389

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

O=C1N(N=C(n2c1cc1cc(ccc12)C)C)CC(=O)NCc1ncccc1

InChI:

InChI=1/C20H19N5O2/c1-13-6-7-17-15(9-13)10-18-20(27)24(23-14(2)25(17)18)12-19(26)22-11-16-5-3-4-8-21-16/h3-10H,11-12H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1141 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -3.82122	SlogP: 2.56482	Reactive groups: 0

Topological Properties
Globularity: 0.0245752	Sterimol/B1: 2.58801	Sterimol/B2: 3.08787	Sterimol/B3: 4.17862
Sterimol/B4: 6.36912	Sterimol/L: 21.2034

Surface and Volume Properties
Accessible surface: 646.56	Positive charged surface: 394.873	Negative charged surface: 245.696	Volume: 343.375
Hydrophobic surface: 517.709	Hydrophilic surface: 128.851

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