MMsINC Database Search


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MMsINC code: MMs02680438

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(Nc1nc(ccc1)C)C(Cc1ccc(N(C)C)cc1)C#N

InChI:

InChI=1/C18H20N4O/c1-13-5-4-6-17(20-13)21-18(23)15(12-19)11-14-7-9-16(10-8-14)22(2)3/h4-10,15H,11H2,1-3H3,(H,20,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0826 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -2.84411	SlogP: 2.77697	Reactive groups: 0

Topological Properties
Globularity: 0.0506205	Sterimol/B1: 2.08716	Sterimol/B2: 3.21469	Sterimol/B3: 4.08558
Sterimol/B4: 6.34709	Sterimol/L: 18.3608

Surface and Volume Properties
Accessible surface: 592.395	Positive charged surface: 399.112	Negative charged surface: 193.283	Volume: 312.5
Hydrophobic surface: 486.4	Hydrophilic surface: 105.995

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.