MMsINC Database Search


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MMsINC code: MMs02253003

Type: Neutral
Formula: C₂₇H₃₄N₂

SMILES:

n1c2c(cccc2)c(cc1)\C=C\c1ccc(N(CCCCC)CCCCC)cc1

InChI:

InChI=1/C27H34N2/c1-3-5-9-21-29(22-10-6-4-2)25-17-14-23(15-18-25)13-16-24-19-20-28-27-12-8-7-11-26(24)27/h7-8,11-20H,3-6,9-10,21-22H2,1-2H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.529 kcal/mol

Physical Properties
Molecular Weight: 386.583 g/mol	logS: -7.89385	SlogP: 7.592	Reactive groups: 0

Topological Properties
Globularity: 0.0354924	Sterimol/B1: 2.26784	Sterimol/B2: 2.88785	Sterimol/B3: 3.71345
Sterimol/B4: 12.906	Sterimol/L: 20.2804

Surface and Volume Properties
Accessible surface: 774.984	Positive charged surface: 518.943	Negative charged surface: 250.862	Volume: 433.625
Hydrophobic surface: 698.121	Hydrophilic surface: 76.863

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.