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MMsINC code: MMs00921150

Type: Neutral
Formula: C₂₃H₂₃N₅

SMILES:

n1cnc2n(ncc2c1Nc1c2CCCCc2ccc1)-c1ccc(cc1C)C

InChI:

InChI=1/C23H23N5/c1-15-10-11-21(16(2)12-15)28-23-19(13-26-28)22(24-14-25-23)27-20-9-5-7-17-6-3-4-8-18(17)20/h5,7,9-14H,3-4,6,8H2,1-2H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.799 kcal/mol

Physical Properties
Molecular Weight: 369.472 g/mol	logS: -7.18159	SlogP: 5.05468	Reactive groups: 0

Topological Properties
Globularity: 0.0199399	Sterimol/B1: 2.82348	Sterimol/B2: 3.35377	Sterimol/B3: 4.83158
Sterimol/B4: 5.18382	Sterimol/L: 19.4691

Surface and Volume Properties
Accessible surface: 650.942	Positive charged surface: 440.6	Negative charged surface: 205.483	Volume: 367.125
Hydrophobic surface: 589.174	Hydrophilic surface: 61.768

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00921151
CHEMDIV-ZINC03912276