MMsINC Database Search


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MMsINC code: MMs02569215

Type: Neutral
Formula: C₂₅H₂₄NO₃+

SMILES:

[o+]1c2c(cccc2)c(N(Cc2ccccc2)C)cc1-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C25H24NO3/c1-26(17-18-9-5-4-6-10-18)21-16-24(29-22-12-8-7-11-20(21)22)19-13-14-23(27-2)25(15-19)28-3/h4-16H,17H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.371 kcal/mol

Physical Properties
Molecular Weight: 386.471 g/mol	logS: -7.29571	SlogP: 6.3009	Reactive groups: 0

Topological Properties
Globularity: 0.0381497	Sterimol/B1: 2.30494	Sterimol/B2: 5.08618	Sterimol/B3: 5.17484
Sterimol/B4: 7.99881	Sterimol/L: 17.8877

Surface and Volume Properties
Accessible surface: 679.725	Positive charged surface: 464.314	Negative charged surface: 205.976	Volume: 387.75
Hydrophobic surface: 638.992	Hydrophilic surface: 40.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.