MMsINC Database Search


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MMsINC code: MMs03381003

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O1CCN(CC1)C(=O)c1cccnc1NCCc1ccccc1

InChI:

InChI=1/C18H21N3O2/c22-18(21-11-13-23-14-12-21)16-7-4-9-19-17(16)20-10-8-15-5-2-1-3-6-15/h1-7,9H,8,10-14H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3468 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.39545	SlogP: 2.20857	Reactive groups: 0

Topological Properties
Globularity: 0.086454	Sterimol/B1: 3.48453	Sterimol/B2: 4.32701	Sterimol/B3: 4.72264
Sterimol/B4: 6.45433	Sterimol/L: 15.8566

Surface and Volume Properties
Accessible surface: 586.022	Positive charged surface: 420.867	Negative charged surface: 165.155	Volume: 310.125
Hydrophobic surface: 525.787	Hydrophilic surface: 60.235

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.