MMsINC Database Search


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MMsINC code: MMs03182807

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O=C(N(Cc1n(ccc1)C)C1CC1)CN(C(=O)C)CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9476 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -1.03772	SlogP: 2.1762	Reactive groups: 0

Topological Properties
Globularity: 0.291894	Sterimol/B1: 2.42605	Sterimol/B2: 3.40708	Sterimol/B3: 6.57437
Sterimol/B4: 6.81096	Sterimol/L: 12.6485

Surface and Volume Properties
Accessible surface: 537.662	Positive charged surface: 345.991	Negative charged surface: 191.671	Volume: 300.125
Hydrophobic surface: 372.927	Hydrophilic surface: 164.735

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.