MMsINC Database Search


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MMsINC code: MMs02302500

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

OCCNC(Cc1ccccc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H24N2O/c1-20(2)17-10-8-16(9-11-17)18(19-12-13-21)14-15-6-4-3-5-7-15/h3-11,18-19,21H,12-14H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6137 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -2.67962	SlogP: 2.71377	Reactive groups: 0

Topological Properties
Globularity: 0.100822	Sterimol/B1: 2.28239	Sterimol/B2: 4.74974	Sterimol/B3: 4.86732
Sterimol/B4: 5.11152	Sterimol/L: 16.2411

Surface and Volume Properties
Accessible surface: 567.793	Positive charged surface: 430.893	Negative charged surface: 136.9	Volume: 305.875
Hydrophobic surface: 521.172	Hydrophilic surface: 46.621

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02302501
NCID-ZINC01666307