MMsINC Database Search


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MMsINC code: MMs00382972

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O(CCCC)c1ccc(Nc2nc(cc(C)c2C#N)C)cc1

InChI:

InChI=1/C18H21N3O/c1-4-5-10-22-16-8-6-15(7-9-16)21-18-17(12-19)13(2)11-14(3)20-18/h6-9,11H,4-5,10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.757 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -4.29114	SlogP: 4.49262	Reactive groups: 0

Topological Properties
Globularity: 0.0250127	Sterimol/B1: 2.81142	Sterimol/B2: 3.57032	Sterimol/B3: 4.35009
Sterimol/B4: 5.87939	Sterimol/L: 18.2148

Surface and Volume Properties
Accessible surface: 591.919	Positive charged surface: 384.615	Negative charged surface: 207.303	Volume: 308
Hydrophobic surface: 479.427	Hydrophilic surface: 112.492

Pharmacophoric Properties
Hydrogen bond donors: 1	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.