MMsINC Database Search


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MMsINC code: MMs02384292

Type: Neutral
Formula: C₂₈H₂₂N₂O₂

SMILES:

O=C1c2c(cccc2Nc2ccc(cc2)C)C(=O)c2c1cccc2Nc1ccc(cc1)C

InChI:

InChI=1/C28H22N2O2/c1-17-9-13-19(14-10-17)29-23-7-3-5-21-25(23)27(31)22-6-4-8-24(26(22)28(21)32)30-20-15-11-18(2)12-16-20/h3-16,29-30H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.61 kcal/mol

Physical Properties
Molecular Weight: 418.496 g/mol	logS: -8.07348	SlogP: 6.56604	Reactive groups: 0

Topological Properties
Globularity: 0.243277	Sterimol/B1: 2.1216	Sterimol/B2: 5.14127	Sterimol/B3: 6.55613
Sterimol/B4: 8.08306	Sterimol/L: 16.5251

Surface and Volume Properties
Accessible surface: 697.871	Positive charged surface: 421.977	Negative charged surface: 275.893	Volume: 408.5
Hydrophobic surface: 623.927	Hydrophilic surface: 73.944

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.