MMsINC Database Search


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MMsINC code: MMs00839877

Type: Neutral
Formula: C₂₂H₃₀N₂O

SMILES:

O(CC)c1ccc(cc1)CN1CCC(N(Cc2ccccc2)C)CC1

InChI:

InChI=1/C22H30N2O/c1-3-25-22-11-9-20(10-12-22)18-24-15-13-21(14-16-24)23(2)17-19-7-5-4-6-8-19/h4-12,21H,3,13-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3237 kcal/mol

Physical Properties
Molecular Weight: 338.495 g/mol	logS: -3.85209	SlogP: 4.7145	Reactive groups: 0

Topological Properties
Globularity: 0.0518074	Sterimol/B1: 3.05932	Sterimol/B2: 3.21511	Sterimol/B3: 4.23509
Sterimol/B4: 7.78944	Sterimol/L: 19.6427

Surface and Volume Properties
Accessible surface: 650.775	Positive charged surface: 473.557	Negative charged surface: 177.218	Volume: 365
Hydrophobic surface: 607.064	Hydrophilic surface: 43.711

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00839878
CHEMDIV-ZINC00207716