MMsINC Database Search


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MMsINC code: MMs00609791

Type: Neutral
Formula: C₂₁H₂₈N₂O₂

SMILES:

O(C)c1c(cccc1OC)CNc1ccc(N2CCC(CC2)C)cc1

InChI:

InChI=1/C21H28N2O2/c1-16-11-13-23(14-12-16)19-9-7-18(8-10-19)22-15-17-5-4-6-20(24-2)21(17)25-3/h4-10,16,22H,11-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.599 kcal/mol

Physical Properties
Molecular Weight: 340.467 g/mol	logS: -4.24678	SlogP: 4.8186	Reactive groups: 0

Topological Properties
Globularity: 0.0441649	Sterimol/B1: 3.70492	Sterimol/B2: 3.71342	Sterimol/B3: 4.2204
Sterimol/B4: 4.53643	Sterimol/L: 20.3089

Surface and Volume Properties
Accessible surface: 640.015	Positive charged surface: 492.109	Negative charged surface: 147.907	Volume: 357
Hydrophobic surface: 579.403	Hydrophilic surface: 60.612

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: no related molecules available.