MMsINC Database Search


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MMsINC code: MMs02943731

Type: Neutral
Formula: C₂₀H₂₅NO

SMILES:

O(c1ccccc1CNCCc1ccccc1)C1CCCC1

InChI:

InChI=1/C20H25NO/c1-2-8-17(9-3-1)14-15-21-16-18-10-4-7-13-20(18)22-19-11-5-6-12-19/h1-4,7-10,13,19,21H,5-6,11-12,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.696 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -3.96105	SlogP: 4.60667	Reactive groups: 0

Topological Properties
Globularity: 0.0546305	Sterimol/B1: 3.39815	Sterimol/B2: 3.51177	Sterimol/B3: 4.4031
Sterimol/B4: 7.67901	Sterimol/L: 15.9373

Surface and Volume Properties
Accessible surface: 606.852	Positive charged surface: 410.026	Negative charged surface: 196.826	Volume: 322
Hydrophobic surface: 586.852	Hydrophilic surface: 20

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02943732
PUBCHEM-ZINC02860518