MMsINC Database Search


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MMsINC code: MMs02276743

Type: Neutral
Formula: C₂₁H₁₈N₄

SMILES:

n1ccccc1C1=NC(C(N=C1c1ncccc1)C)c1ccccc1

InChI:

InChI=1/C21H18N4/c1-15-19(16-9-3-2-4-10-16)25-21(18-12-6-8-14-23-18)20(24-15)17-11-5-7-13-22-17/h2-15,19H,1H3/t15-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.185 kcal/mol

Physical Properties
Molecular Weight: 326.403 g/mol	logS: -4.01209	SlogP: 3.9939	Reactive groups: 0

Topological Properties
Globularity: 0.0532483	Sterimol/B1: 2.51625	Sterimol/B2: 3.1299	Sterimol/B3: 3.47814
Sterimol/B4: 9.10917	Sterimol/L: 15.6942

Surface and Volume Properties
Accessible surface: 574.165	Positive charged surface: 362.207	Negative charged surface: 211.958	Volume: 327.875
Hydrophobic surface: 520.724	Hydrophilic surface: 53.441

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.