MMsINC Database Search


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MMsINC code: MMs01061593

Type: Ionized
Formula: C₂₅H₂₀NO₃-

SMILES:

O=C1N(Cc2ccccc2)C(C(=O)[O-])=C(c2c1cccc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C25H21NO3/c1-16-12-13-19(14-17(16)2)22-20-10-6-7-11-21(20)24(27)26(23(22)25(28)29)15-18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.069 kcal/mol

Physical Properties
Molecular Weight: 382.439 g/mol	logS: -6.86831	SlogP: 3.55243	Reactive groups: 0

Topological Properties
Globularity: 0.123775	Sterimol/B1: 3.06242	Sterimol/B2: 3.57367	Sterimol/B3: 5.12915
Sterimol/B4: 8.89764	Sterimol/L: 16.0864

Surface and Volume Properties
Accessible surface: 628.616	Positive charged surface: 348.291	Negative charged surface: 280.325	Volume: 377.75
Hydrophobic surface: 546.464	Hydrophilic surface: 82.152

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs01061592
CHEMDIV-ZINC06916988