MMsINC Database Search


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MMsINC code: MMs00335652

Type: Neutral
Formula: C₂₂H₂₃NO

SMILES:

Oc1ccccc1CN(Cc1ccccc1)CCc1ccccc1

InChI:

InChI=1/C22H23NO/c24-22-14-8-7-13-21(22)18-23(17-20-11-5-2-6-12-20)16-15-19-9-3-1-4-10-19/h1-14,24H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.678 kcal/mol

Physical Properties
Molecular Weight: 317.432 g/mol	logS: -4.49165	SlogP: 5.16987	Reactive groups: 0

Topological Properties
Globularity: 0.0730209	Sterimol/B1: 2.6727	Sterimol/B2: 3.74881	Sterimol/B3: 4.04032
Sterimol/B4: 8.08499	Sterimol/L: 16.089

Surface and Volume Properties
Accessible surface: 570.112	Positive charged surface: 337.161	Negative charged surface: 232.951	Volume: 334.75
Hydrophobic surface: 533.861	Hydrophilic surface: 36.251

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00335653
ASINEX-ZINC04434923