MMsINC Database Search


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MMsINC code: MMs00843270

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O=C1N(CCc2ccccc2)C(CC1)C(=O)NC1CCCC1

InChI:

InChI=1/C18H24N2O2/c21-17-11-10-16(18(22)19-15-8-4-5-9-15)20(17)13-12-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2,(H,19,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0005 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -2.84751	SlogP: 2.27887	Reactive groups: 0

Topological Properties
Globularity: 0.0666091	Sterimol/B1: 2.55289	Sterimol/B2: 3.19521	Sterimol/B3: 3.25522
Sterimol/B4: 9.66567	Sterimol/L: 14.6133

Surface and Volume Properties
Accessible surface: 567.566	Positive charged surface: 378.978	Negative charged surface: 188.588	Volume: 308.5
Hydrophobic surface: 501.737	Hydrophilic surface: 65.829

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