MMsINC Database Search


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MMsINC code: MMs02520872

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O1C(CN(CC1C)C=1NC(=O)N(c2ccccc2C)C(=O)C=1)C

InChI:

InChI=1/C17H21N3O3/c1-11-6-4-5-7-14(11)20-16(21)8-15(18-17(20)22)19-9-12(2)23-13(3)10-19/h4-8,12-13H,9-10H2,1-3H3,(H,18,22)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5045 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -3.48994	SlogP: 2.00182	Reactive groups: 0

Topological Properties
Globularity: 0.110064	Sterimol/B1: 2.32298	Sterimol/B2: 3.10478	Sterimol/B3: 5.20992
Sterimol/B4: 5.25873	Sterimol/L: 15.9833

Surface and Volume Properties
Accessible surface: 546.585	Positive charged surface: 346.573	Negative charged surface: 200.012	Volume: 304.375
Hydrophobic surface: 405.551	Hydrophilic surface: 141.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.