MMsINC Database Search


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MMsINC code: MMs00245134

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(Nc1cnc(NC(=O)CCC)cc1C)Cc1ccccc1

InChI:

InChI=1/C18H21N3O2/c1-3-7-17(22)21-16-10-13(2)15(12-19-16)20-18(23)11-14-8-5-4-6-9-14/h4-6,8-10,12H,3,7,11H2,1-2H3,(H,20,23)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0215 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.55637	SlogP: 3.30979	Reactive groups: 0

Topological Properties
Globularity: 0.0385804	Sterimol/B1: 3.06812	Sterimol/B2: 3.62226	Sterimol/B3: 4.00299
Sterimol/B4: 8.06816	Sterimol/L: 17.7983

Surface and Volume Properties
Accessible surface: 602.548	Positive charged surface: 412.09	Negative charged surface: 190.458	Volume: 312.5
Hydrophobic surface: 491.012	Hydrophilic surface: 111.536

Pharmacophoric Properties
Hydrogen bond donors: 2	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.