MMsINC Database Search


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MMsINC code: MMs02805729

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O=C(N\C(=C/c1cccnc1)\C(=O)NCc1cccnc1)c1ccccc1

InChI:

InChI=1/C21H18N4O2/c26-20(18-8-2-1-3-9-18)25-19(12-16-6-4-10-22-13-16)21(27)24-15-17-7-5-11-23-14-17/h1-14H,15H2,(H,24,27)(H,25,26)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.748 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -3.29447	SlogP: 2.8303	Reactive groups: 0

Topological Properties
Globularity: 0.0703849	Sterimol/B1: 3.15702	Sterimol/B2: 4.10216	Sterimol/B3: 5.27782
Sterimol/B4: 6.26806	Sterimol/L: 16.7518

Surface and Volume Properties
Accessible surface: 620.818	Positive charged surface: 396.423	Negative charged surface: 224.395	Volume: 343.125
Hydrophobic surface: 530.97	Hydrophilic surface: 89.848

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.