MMsINC Database Search


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MMsINC code: MMs01004945

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)c1[nH]nc(c1)C

InChI:

InChI=1/C17H21N3O/c1-13-11-16(19-18-13)17(21)20-9-7-15(8-10-20)12-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8989 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -3.0989	SlogP: 2.81299	Reactive groups: 0

Topological Properties
Globularity: 0.0630948	Sterimol/B1: 3.07536	Sterimol/B2: 3.18067	Sterimol/B3: 3.55778
Sterimol/B4: 6.91001	Sterimol/L: 16.1055

Surface and Volume Properties
Accessible surface: 540.836	Positive charged surface: 349.776	Negative charged surface: 191.061	Volume: 288.75
Hydrophobic surface: 460.416	Hydrophilic surface: 80.42

Pharmacophoric Properties
Hydrogen bond donors: 2	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.