MMsINC Database Search


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MMsINC code: MMs00962314

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O=C1N(CCC1)CCCNC(=O)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C18H23N3O2/c1-20-13-14(15-6-2-3-7-16(15)20)12-17(22)19-9-5-11-21-10-4-8-18(21)23/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3388 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -2.27727	SlogP: 2.20867	Reactive groups: 0

Topological Properties
Globularity: 0.0334489	Sterimol/B1: 2.38739	Sterimol/B2: 2.90713	Sterimol/B3: 3.88349
Sterimol/B4: 7.61717	Sterimol/L: 18.2883

Surface and Volume Properties
Accessible surface: 610.767	Positive charged surface: 441.19	Negative charged surface: 166.212	Volume: 317
Hydrophobic surface: 513.579	Hydrophilic surface: 97.188

Pharmacophoric Properties
Hydrogen bond donors: 1	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.