MMsINC Database Search


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MMsINC code: MMs00497444

Type: Neutral
Formula: C₂₁H₂₅N₃

SMILES:

n1c2c(ccc3c2cccc3)c(NCCN2CCCCC2)cc1C

InChI:

InChI=1/C21H25N3/c1-16-15-20(22-11-14-24-12-5-2-6-13-24)19-10-9-17-7-3-4-8-18(17)21(19)23-16/h3-4,7-10,15H,2,5-6,11-14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3214 kcal/mol

Physical Properties
Molecular Weight: 319.452 g/mol	logS: -4.61319	SlogP: 4.59422	Reactive groups: 0

Topological Properties
Globularity: 0.0219958	Sterimol/B1: 1.969	Sterimol/B2: 2.85105	Sterimol/B3: 3.52522
Sterimol/B4: 8.72364	Sterimol/L: 18.7342

Surface and Volume Properties
Accessible surface: 608.032	Positive charged surface: 421.273	Negative charged surface: 170.546	Volume: 334.875
Hydrophobic surface: 585.308	Hydrophilic surface: 22.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00497445
CHEMBLOCK-ZINC00099043