MMsINC Database Search


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MMsINC code: MMs03057426

Type: Neutral
Formula: C₁₈H₂₁ClN₂O

SMILES:

Clc1cc(ccc1)C(N1CCNCC1)c1ccccc1OC

InChI:

InChI=1/C18H21ClN2O/c1-22-17-8-3-2-7-16(17)18(21-11-9-20-10-12-21)14-5-4-6-15(19)13-14/h2-8,13,18,20H,9-12H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6207 kcal/mol

Physical Properties
Molecular Weight: 316.832 g/mol	logS: -3.72468	SlogP: 3.4387	Reactive groups: 0

Topological Properties
Globularity: 0.296496	Sterimol/B1: 2.40639	Sterimol/B2: 4.39217	Sterimol/B3: 7.02275
Sterimol/B4: 7.07209	Sterimol/L: 12.342

Surface and Volume Properties
Accessible surface: 550.566	Positive charged surface: 372.954	Negative charged surface: 177.612	Volume: 308.625
Hydrophobic surface: 517.803	Hydrophilic surface: 32.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03057427
PUBCHEM-ZINC03724285