MMsINC Database Search


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MMsINC code: MMs01179827

Type: Neutral
Formula: C₂₆H₂₁N₅O

SMILES:

O=C(N(Cc1ccc(cc1)-c1ccccc1)Cc1[nH]cnc1)c1cc2nccnc2cc1

InChI:

InChI=1/C26H21N5O/c32-26(22-10-11-24-25(14-22)29-13-12-28-24)31(17-23-15-27-18-30-23)16-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-15,18H,16-17H2,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.479 kcal/mol

Physical Properties
Molecular Weight: 419.488 g/mol	logS: -5.44354	SlogP: 5.3953	Reactive groups: 0

Topological Properties
Globularity: 0.0731	Sterimol/B1: 3.0489	Sterimol/B2: 5.04815	Sterimol/B3: 5.09827
Sterimol/B4: 9.56845	Sterimol/L: 18.4649

Surface and Volume Properties
Accessible surface: 689.321	Positive charged surface: 421.748	Negative charged surface: 256.017	Volume: 404.125
Hydrophobic surface: 572.21	Hydrophilic surface: 117.111

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.