MMsINC Database Search


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MMsINC code: MMs02096576

Type: Neutral
Formula: C₂₁H₁₈N₄

SMILES:

n1c(ccnc1-c1ncccc1)-c1ccc(-n2c(ccc2C)C)cc1

InChI:

InChI=1/C21H18N4/c1-15-6-7-16(2)25(15)18-10-8-17(9-11-18)19-12-14-23-21(24-19)20-5-3-4-13-22-20/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.441 kcal/mol

Physical Properties
Molecular Weight: 326.403 g/mol	logS: -4.86711	SlogP: 4.61314	Reactive groups: 0

Topological Properties
Globularity: 0.0596926	Sterimol/B1: 2.4094	Sterimol/B2: 4.14296	Sterimol/B3: 6.08881
Sterimol/B4: 6.24568	Sterimol/L: 18.0649

Surface and Volume Properties
Accessible surface: 601.326	Positive charged surface: 377.918	Negative charged surface: 217.826	Volume: 330.875
Hydrophobic surface: 549.233	Hydrophilic surface: 52.093

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

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Ions/Tautomers related molecules: no related molecules available.