MMsINC Database Search


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MMsINC code: MMs02957715

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)CNC(=O)C(n1nc(c2c1cccc2)C)C

InChI:

InChI=1/C19H21N3O2/c1-13-17-6-4-5-7-18(17)22(21-13)14(2)19(23)20-12-15-8-10-16(24-3)11-9-15/h4-11,14H,12H2,1-3H3,(H,20,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5235 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.19306	SlogP: 3.59262	Reactive groups: 0

Topological Properties
Globularity: 0.0520173	Sterimol/B1: 2.23531	Sterimol/B2: 3.17067	Sterimol/B3: 4.88404
Sterimol/B4: 7.85557	Sterimol/L: 18.9836

Surface and Volume Properties
Accessible surface: 619.328	Positive charged surface: 397.055	Negative charged surface: 216.872	Volume: 325.5
Hydrophobic surface: 542.631	Hydrophilic surface: 76.697

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.