MMsINC Database Search


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MMsINC code: MMs03796576

Type: Neutral
Formula: C₁₉H₃₀N₂O

SMILES:

OC(CCC=C)CN1CCN(CC1)CCCc1ccccc1

InChI:

InChI=1/C19H30N2O/c1-2-3-11-19(22)17-21-15-13-20(14-16-21)12-7-10-18-8-5-4-6-9-18/h2,4-6,8-9,19,22H,1,3,7,10-17H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8953 kcal/mol

Physical Properties
Molecular Weight: 302.462 g/mol	logS: -2.57058	SlogP: 2.56387	Reactive groups: 0

Topological Properties
Globularity: 0.0416513	Sterimol/B1: 3.08817	Sterimol/B2: 3.14794	Sterimol/B3: 3.97248
Sterimol/B4: 6.79152	Sterimol/L: 20.2512

Surface and Volume Properties
Accessible surface: 637.985	Positive charged surface: 466.487	Negative charged surface: 171.497	Volume: 335.75
Hydrophobic surface: 546.498	Hydrophilic surface: 91.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03796577
PUBCHEM-ZINC06562596