MMsINC Database Search


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MMsINC code: MMs03000628

Type: Neutral
Formula: C₂₀H₂₃N₅

SMILES:

n1c(nc(-n2nc(cc2C)C)cc1N1CCCCC1)-c1ccccc1

InChI:

InChI=1/C20H23N5/c1-15-13-16(2)25(23-15)19-14-18(24-11-7-4-8-12-24)21-20(22-19)17-9-5-3-6-10-17/h3,5-6,9-10,13-14H,4,7-8,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5408 kcal/mol

Physical Properties
Molecular Weight: 333.439 g/mol	logS: -5.05817	SlogP: 3.93644	Reactive groups: 0

Topological Properties
Globularity: 0.0414907	Sterimol/B1: 2.30358	Sterimol/B2: 2.53523	Sterimol/B3: 3.89411
Sterimol/B4: 12.2659	Sterimol/L: 14.5093

Surface and Volume Properties
Accessible surface: 612.911	Positive charged surface: 403.753	Negative charged surface: 203.424	Volume: 340.5
Hydrophobic surface: 554.952	Hydrophilic surface: 57.959

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.