MMsINC Database Search


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MMsINC code: MMs00784003

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(NC(C)c1ccncc1)CCCc1ccccc1

InChI:

InChI=1/C17H20N2O/c1-14(16-10-12-18-13-11-16)19-17(20)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-14H,5,8-9H2,1H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7928 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -2.82659	SlogP: 3.37717	Reactive groups: 0

Topological Properties
Globularity: 0.0654179	Sterimol/B1: 2.01684	Sterimol/B2: 3.59637	Sterimol/B3: 3.92386
Sterimol/B4: 5.88101	Sterimol/L: 17.6447

Surface and Volume Properties
Accessible surface: 560.748	Positive charged surface: 374.644	Negative charged surface: 186.104	Volume: 282.625
Hydrophobic surface: 489.595	Hydrophilic surface: 71.153

Pharmacophoric Properties
Hydrogen bond donors: 1	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.