MMsINC Database Search


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MMsINC code: MMs00966673

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C1N(C(Nc2cc(C)c(cc2)C)c2c1cccc2)c1cccnc1

InChI:

InChI=1/C21H19N3O/c1-14-9-10-16(12-15(14)2)23-20-18-7-3-4-8-19(18)21(25)24(20)17-6-5-11-22-13-17/h3-13,20,23H,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.283 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.53251	SlogP: 4.56504	Reactive groups: 0

Topological Properties
Globularity: 0.112332	Sterimol/B1: 3.96293	Sterimol/B2: 4.49056	Sterimol/B3: 4.93962
Sterimol/B4: 7.92833	Sterimol/L: 14.5689

Surface and Volume Properties
Accessible surface: 568.562	Positive charged surface: 350.18	Negative charged surface: 218.382	Volume: 327.25
Hydrophobic surface: 505.357	Hydrophilic surface: 63.205

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.