MMsINC Database Search


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MMsINC code: MMs02847554

Type: Neutral
Formula: C₂₁H₂₈N₂

SMILES:

N(CCN1CC(c2c1cccc2)(C)c1ccccc1)(CC)CC

InChI:

InChI=1/C21H28N2/c1-4-22(5-2)15-16-23-17-21(3,18-11-7-6-8-12-18)19-13-9-10-14-20(19)23/h6-14H,4-5,15-17H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.573 kcal/mol

Physical Properties
Molecular Weight: 308.469 g/mol	logS: -3.8927	SlogP: 4.1544	Reactive groups: 0

Topological Properties
Globularity: 0.0948754	Sterimol/B1: 2.39046	Sterimol/B2: 3.74421	Sterimol/B3: 3.81893
Sterimol/B4: 8.25561	Sterimol/L: 16.1231

Surface and Volume Properties
Accessible surface: 580.272	Positive charged surface: 395.105	Negative charged surface: 185.167	Volume: 340.25
Hydrophobic surface: 504.939	Hydrophilic surface: 75.333

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02847555
PUBCHEM-ZINC02008199