MMsINC Database Search


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MMsINC code: MMs00631473

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C1CC(Cc2nc(ncc12)Nc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C21H19N3O/c1-14-7-9-17(10-8-14)23-21-22-13-18-19(24-21)11-16(12-20(18)25)15-5-3-2-4-6-15/h2-10,13,16H,11-12H2,1H3,(H,22,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.432 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -5.21127	SlogP: 4.44129	Reactive groups: 0

Topological Properties
Globularity: 0.035566	Sterimol/B1: 3.76113	Sterimol/B2: 3.87527	Sterimol/B3: 4.62336
Sterimol/B4: 4.68242	Sterimol/L: 19.55

Surface and Volume Properties
Accessible surface: 596.838	Positive charged surface: 373.546	Negative charged surface: 223.291	Volume: 325.875
Hydrophobic surface: 511.525	Hydrophilic surface: 85.313

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.