MMsINC Database Search


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MMsINC code: MMs02907021

Type: Neutral
Formula: C₂₀H₂₁N₃

SMILES:

n1cnc(Nc2ccc(cc2)CCCC)cc1-c1ccccc1

InChI:

InChI=1/C20H21N3/c1-2-3-7-16-10-12-18(13-11-16)23-20-14-19(21-15-22-20)17-8-5-4-6-9-17/h4-6,8-15H,2-3,7H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9269 kcal/mol

Physical Properties
Molecular Weight: 303.409 g/mol	logS: -6.63408	SlogP: 5.22977	Reactive groups: 0

Topological Properties
Globularity: 0.0264021	Sterimol/B1: 2.4173	Sterimol/B2: 3.72042	Sterimol/B3: 4.75119
Sterimol/B4: 4.7755	Sterimol/L: 20.9263

Surface and Volume Properties
Accessible surface: 606.291	Positive charged surface: 390.252	Negative charged surface: 211.19	Volume: 318.5
Hydrophobic surface: 510.484	Hydrophilic surface: 95.807

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.