MMsINC Database Search


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MMsINC code: MMs02348674

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O(C)c1ccc(cc1)CNCCNCc1ccc(OC)cc1

InChI:

InChI=1/C18H24N2O2/c1-21-17-7-3-15(4-8-17)13-19-11-12-20-14-16-5-9-18(22-2)10-6-16/h3-10,19-20H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.059 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -2.76098	SlogP: 3.116	Reactive groups: 0

Topological Properties
Globularity: 0.0270549	Sterimol/B1: 2.36315	Sterimol/B2: 2.673	Sterimol/B3: 4.17737
Sterimol/B4: 4.92233	Sterimol/L: 22.4404

Surface and Volume Properties
Accessible surface: 630.136	Positive charged surface: 475.683	Negative charged surface: 154.452	Volume: 314.375
Hydrophobic surface: 565.544	Hydrophilic surface: 64.592

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02348675
NCID-ZINC01724728