MMsINC Database Search


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MMsINC code: MMs02525215

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O=C1N(C2CCCCC2)C(=O)NC(Nc2cc(C)c(cc2)C)=C1

InChI:

InChI=1/C18H23N3O2/c1-12-8-9-14(10-13(12)2)19-16-11-17(22)21(18(23)20-16)15-6-4-3-5-7-15/h8-11,15,19H,3-7H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8058 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -4.6716	SlogP: 3.44124	Reactive groups: 0

Topological Properties
Globularity: 0.0591565	Sterimol/B1: 2.11133	Sterimol/B2: 3.4242	Sterimol/B3: 4.1205
Sterimol/B4: 7.17781	Sterimol/L: 16.651

Surface and Volume Properties
Accessible surface: 565.892	Positive charged surface: 371.35	Negative charged surface: 194.543	Volume: 306.875
Hydrophobic surface: 467.845	Hydrophilic surface: 98.047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.