MMsINC Database Search


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MMsINC code: MMs00930504

Type: Neutral
Formula: C₂₁H₂₈N₂

SMILES:

N1(CCN(CC1)Cc1ccc(cc1)CC)Cc1ccccc1C

InChI:

InChI=1/C21H28N2/c1-3-19-8-10-20(11-9-19)16-22-12-14-23(15-13-22)17-21-7-5-4-6-18(21)2/h4-11H,3,12-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5138 kcal/mol

Physical Properties
Molecular Weight: 308.469 g/mol	logS: -4.53402	SlogP: 4.40799	Reactive groups: 0

Topological Properties
Globularity: 0.0690785	Sterimol/B1: 3.28347	Sterimol/B2: 4.09541	Sterimol/B3: 4.16777
Sterimol/B4: 6.36147	Sterimol/L: 17.1722

Surface and Volume Properties
Accessible surface: 607.308	Positive charged surface: 430.174	Negative charged surface: 177.133	Volume: 342
Hydrophobic surface: 570.613	Hydrophilic surface: 36.695

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00930505
CHEMDIV-ZINC04170377