MMsINC Database Search


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MMsINC code: MMs02842841

Type: Neutral
Formula: C₂₃H₃₄N₂O

SMILES:

O(CC)c1c2c(cccc2)c(cc1)C(N(CCC(C)C)CCC(C)C)=N

InChI:

InChI=1/C23H34N2O/c1-6-26-22-12-11-21(19-9-7-8-10-20(19)22)23(24)25(15-13-17(2)3)16-14-18(4)5/h7-12,17-18,24H,6,13-16H2,1-5H3/b24-23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9641 kcal/mol

Physical Properties
Molecular Weight: 354.538 g/mol	logS: -7.00009	SlogP: 5.95807	Reactive groups: 0

Topological Properties
Globularity: 0.150589	Sterimol/B1: 3.8338	Sterimol/B2: 3.965	Sterimol/B3: 5.80264
Sterimol/B4: 7.60872	Sterimol/L: 17.7175

Surface and Volume Properties
Accessible surface: 664.955	Positive charged surface: 457.81	Negative charged surface: 200.914	Volume: 391.625
Hydrophobic surface: 524.13	Hydrophilic surface: 140.825

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: no related molecules available.