MMsINC Database Search


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MMsINC code: MMs01183693

Type: Neutral
Formula: C₂₆H₂₁N₅O

SMILES:

O=C(N(Cc1cccnc1)Cc1nc([nH]c1)-c1ccccc1)c1c2ncccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.106 kcal/mol

Physical Properties
Molecular Weight: 419.488 g/mol	logS: -5.73402	SlogP: 5.3953	Reactive groups: 0

Topological Properties
Globularity: 0.0419318	Sterimol/B1: 3.40656	Sterimol/B2: 3.75191	Sterimol/B3: 5.57255
Sterimol/B4: 7.42992	Sterimol/L: 19.3658

Surface and Volume Properties
Accessible surface: 689.252	Positive charged surface: 429.82	Negative charged surface: 254.706	Volume: 405.75
Hydrophobic surface: 585.326	Hydrophilic surface: 103.926

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.