MMsINC Database Search


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MMsINC code: MMs01061985

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O1CCCC1CNC(=O)NCc1n(ccc1)Cc1ccccc1

InChI:

InChI=1/C18H23N3O2/c22-18(20-13-17-9-5-11-23-17)19-12-16-8-4-10-21(16)14-15-6-2-1-3-7-15/h1-4,6-8,10,17H,5,9,11-14H2,(H2,19,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5791 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -2.3253	SlogP: 3.0474	Reactive groups: 1

Topological Properties
Globularity: 0.0658184	Sterimol/B1: 2.66573	Sterimol/B2: 3.52213	Sterimol/B3: 3.80732
Sterimol/B4: 7.94237	Sterimol/L: 15.5895

Surface and Volume Properties
Accessible surface: 567.143	Positive charged surface: 387.676	Negative charged surface: 179.467	Volume: 315.5
Hydrophobic surface: 482.475	Hydrophilic surface: 84.668

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