MMsINC Database Search


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MMsINC code: MMs00456619

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C1N2C(CC(N)CC2)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C15H19N3O2/c16-11-6-7-18-13(9-11)14(19)17-12(15(18)20)8-10-4-2-1-3-5-10/h1-5,11-13H,6-9,16H2,(H,17,19)/t11-,12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8821 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -2.05164	SlogP: 0.04577	Reactive groups: 0

Topological Properties
Globularity: 0.0703841	Sterimol/B1: 3.08609	Sterimol/B2: 3.34567	Sterimol/B3: 3.81165
Sterimol/B4: 5.17339	Sterimol/L: 15.3081

Surface and Volume Properties
Accessible surface: 492.146	Positive charged surface: 324.01	Negative charged surface: 168.137	Volume: 263.25
Hydrophobic surface: 349.855	Hydrophilic surface: 142.291

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

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

MMs00456620
AURORAFEINCHEMIE-ZINC03838434