MMsINC Database Search


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MMsINC code: MMs00649026

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

O(C)c1cc2c3c(ncc2cc1OC)n(nc3Cc1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H21N3O2/c1-29-22-14-18-16-26-25-24(20(18)15-23(22)30-2)21(13-17-9-5-3-6-10-17)27-28(25)19-11-7-4-8-12-19/h3-12,14-16H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.243 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -7.29888	SlogP: 5.18167	Reactive groups: 0

Topological Properties
Globularity: 0.105968	Sterimol/B1: 2.14013	Sterimol/B2: 3.68701	Sterimol/B3: 4.23832
Sterimol/B4: 11.1484	Sterimol/L: 16.3365

Surface and Volume Properties
Accessible surface: 659.5	Positive charged surface: 431.407	Negative charged surface: 213.475	Volume: 384.125
Hydrophobic surface: 631.605	Hydrophilic surface: 27.895

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.