MMsINC Database Search


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MMsINC code: MMs01659246

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O=C(N1CCc2c(C1)cccc2)C(NC(=O)N)C(CC)C

InChI:

InChI=1/C16H23N3O2/c1-3-11(2)14(18-16(17)21)15(20)19-9-8-12-6-4-5-7-13(12)10-19/h4-7,11,14H,3,8-10H2,1-2H3,(H3,17,18,21)/t11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2373 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -2.97464	SlogP: 1.92067	Reactive groups: 0

Topological Properties
Globularity: 0.144589	Sterimol/B1: 2.39445	Sterimol/B2: 3.76741	Sterimol/B3: 4.64374
Sterimol/B4: 7.3816	Sterimol/L: 14.5398

Surface and Volume Properties
Accessible surface: 510.67	Positive charged surface: 349.156	Negative charged surface: 161.514	Volume: 288.625
Hydrophobic surface: 347.055	Hydrophilic surface: 163.615

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