MMsINC Database Search


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MMsINC code: MMs00347244

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

o1nc(nc1CNC(=O)CC1CCCCC1)-c1cc(ccc1)C

InChI:

InChI=1/C18H23N3O2/c1-13-6-5-9-15(10-13)18-20-17(23-21-18)12-19-16(22)11-14-7-3-2-4-8-14/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9987 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -6.48697	SlogP: 3.89802	Reactive groups: 0

Topological Properties
Globularity: 0.0337637	Sterimol/B1: 2.35833	Sterimol/B2: 3.34781	Sterimol/B3: 4.64691
Sterimol/B4: 4.87635	Sterimol/L: 20.1801

Surface and Volume Properties
Accessible surface: 611.957	Positive charged surface: 408.489	Negative charged surface: 203.468	Volume: 313.625
Hydrophobic surface: 515.735	Hydrophilic surface: 96.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.