MMsINC Database Search


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MMsINC code: MMs02046115

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1cnc2n(ncc2c1NC(C)c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C20H19N5/c1-14-8-10-17(11-9-14)25-20-18(12-23-25)19(21-13-22-20)24-15(2)16-6-4-3-5-7-16/h3-13,15H,1-2H3,(H,21,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9072 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -5.72958	SlogP: 4.39252	Reactive groups: 0

Topological Properties
Globularity: 0.0321649	Sterimol/B1: 3.29135	Sterimol/B2: 3.97181	Sterimol/B3: 4.15834
Sterimol/B4: 4.91801	Sterimol/L: 19.1247

Surface and Volume Properties
Accessible surface: 606.347	Positive charged surface: 381.09	Negative charged surface: 219.005	Volume: 329.375
Hydrophobic surface: 522.21	Hydrophilic surface: 84.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.