MMsINC Database Search


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MMsINC code: MMs00702712

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C1N(CCc2c1[nH]c1c2cccc1C)CCCC

InChI:

InChI=1/C16H20N2O/c1-3-4-9-18-10-8-13-12-7-5-6-11(2)14(12)17-15(13)16(18)19/h5-7,17H,3-4,8-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7685 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -3.25638	SlogP: 3.27469	Reactive groups: 0

Topological Properties
Globularity: 0.0371226	Sterimol/B1: 2.33751	Sterimol/B2: 3.5777	Sterimol/B3: 4.14256
Sterimol/B4: 5.31148	Sterimol/L: 16.3126

Surface and Volume Properties
Accessible surface: 506.559	Positive charged surface: 350.281	Negative charged surface: 151.032	Volume: 265.5
Hydrophobic surface: 428.049	Hydrophilic surface: 78.51

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