MMsINC Database Search


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MMsINC code: MMs00759136

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C1N(CCc2c1[nH]c1c2cc(cc1)C)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7096 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -3.56983	SlogP: 3.27469	Reactive groups: 0

Topological Properties
Globularity: 0.0350729	Sterimol/B1: 2.29285	Sterimol/B2: 4.14904	Sterimol/B3: 4.21376
Sterimol/B4: 4.2758	Sterimol/L: 17.1118

Surface and Volume Properties
Accessible surface: 516.105	Positive charged surface: 355.206	Negative charged surface: 155.123	Volume: 266.25
Hydrophobic surface: 430.325	Hydrophilic surface: 85.78

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.