MMsINC Database Search


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MMsINC code: MMs02008972

Type: Neutral
Formula: C₂₆H₁₉N₃O₂

SMILES:

O(c1cc(ccc1)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C26H19N3O2/c30-26(19-7-6-10-22(17-19)31-21-8-2-1-3-9-21)27-20-15-13-18(14-16-20)25-28-23-11-4-5-12-24(23)29-25/h1-17H,(H,27,30)(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.472 kcal/mol

Physical Properties
Molecular Weight: 405.457 g/mol	logS: -8.24294	SlogP: 6.2745	Reactive groups: 0

Topological Properties
Globularity: 0.0367571	Sterimol/B1: 2.68457	Sterimol/B2: 2.8305	Sterimol/B3: 5.10748
Sterimol/B4: 7.11929	Sterimol/L: 22.4683

Surface and Volume Properties
Accessible surface: 702.859	Positive charged surface: 384.411	Negative charged surface: 318.448	Volume: 391.625
Hydrophobic surface: 631.158	Hydrophilic surface: 71.701

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.