MMsINC Database Search


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MMsINC code: MMs02550802

Type: Neutral
Formula: C₂₀H₃₀N₂O₂

SMILES:

O(Cc1ccccc1)C(=O)N(C)C1(CCCCC1)CN1CCCC1

InChI:

InChI=1/C20H30N2O2/c1-21(19(23)24-16-18-10-4-2-5-11-18)20(12-6-3-7-13-20)17-22-14-8-9-15-22/h2,4-5,10-11H,3,6-9,12-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9381 kcal/mol

Physical Properties
Molecular Weight: 330.472 g/mol	logS: -3.42325	SlogP: 4.3201	Reactive groups: 0

Topological Properties
Globularity: 0.13434	Sterimol/B1: 2.2253	Sterimol/B2: 5.20863	Sterimol/B3: 5.27126
Sterimol/B4: 7.10326	Sterimol/L: 14.4488

Surface and Volume Properties
Accessible surface: 591.945	Positive charged surface: 439.154	Negative charged surface: 152.791	Volume: 345
Hydrophobic surface: 575.442	Hydrophilic surface: 16.503

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02550803
OAKWOOD-ZINC04289980