MMsINC Database Search


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MMsINC code: MMs02851917

Type: Neutral
Formula: C₂₁H₂₄N₂

SMILES:

n1cc(ccc1C)CCn1c2CCCCc2c2cc(ccc12)C

InChI:

InChI=1/C21H24N2/c1-15-7-10-21-19(13-15)18-5-3-4-6-20(18)23(21)12-11-17-9-8-16(2)22-14-17/h7-10,13-14H,3-6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8078 kcal/mol

Physical Properties
Molecular Weight: 304.437 g/mol	logS: -4.01614	SlogP: 5.04095	Reactive groups: 0

Topological Properties
Globularity: 0.0294346	Sterimol/B1: 2.42331	Sterimol/B2: 2.72653	Sterimol/B3: 3.03792
Sterimol/B4: 9.74504	Sterimol/L: 16.2735

Surface and Volume Properties
Accessible surface: 584.527	Positive charged surface: 400.312	Negative charged surface: 178.586	Volume: 325.875
Hydrophobic surface: 568.113	Hydrophilic surface: 16.414

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: 1

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Ions/Tautomers related molecules: no related molecules available.