MMsINC Database Search


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MMsINC code: MMs00106261

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(NC(Cc1ccccc1)C)Cc1ccc(N)cc1

InChI:

InChI=1/C17H20N2O/c1-13(11-14-5-3-2-4-6-14)19-17(20)12-15-7-9-16(18)10-8-15/h2-10,13H,11-12,18H2,1H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5562 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.46994	SlogP: 2.55864	Reactive groups: 0

Topological Properties
Globularity: 0.0947447	Sterimol/B1: 1.97488	Sterimol/B2: 2.98018	Sterimol/B3: 4.20823
Sterimol/B4: 8.53626	Sterimol/L: 14.5991

Surface and Volume Properties
Accessible surface: 543.425	Positive charged surface: 345.162	Negative charged surface: 198.262	Volume: 283.125
Hydrophobic surface: 436.192	Hydrophilic surface: 107.233

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.