MMsINC Database Search


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MMsINC code: MMs01736404

Type: Neutral
Formula: C₁₇H₁₉N₅

SMILES:

n1cnc2n(ncc2c1N1CCCC1)-c1ccc(cc1C)C

InChI:

InChI=1/C17H19N5/c1-12-5-6-15(13(2)9-12)22-17-14(10-20-22)16(18-11-19-17)21-7-3-4-8-21/h5-6,9-11H,3-4,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.854 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -4.47827	SlogP: 3.03254	Reactive groups: 0

Topological Properties
Globularity: 0.0507847	Sterimol/B1: 3.1587	Sterimol/B2: 3.72831	Sterimol/B3: 3.86739
Sterimol/B4: 5.36851	Sterimol/L: 16.8194

Surface and Volume Properties
Accessible surface: 538.399	Positive charged surface: 389.974	Negative charged surface: 145.494	Volume: 292.125
Hydrophobic surface: 461.926	Hydrophilic surface: 76.473

Pharmacophoric Properties
Hydrogen bond donors: 0	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.