MMsINC Database Search


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MMsINC code: MMs02783985

Type: Neutral
Formula: C₂₃H₃₀N₂O

SMILES:

O=C(NCCc1ccccc1)C1CCN(CC1)Cc1ccc(cc1)CC

InChI:

InChI=1/C23H30N2O/c1-2-19-8-10-21(11-9-19)18-25-16-13-22(14-17-25)23(26)24-15-12-20-6-4-3-5-7-20/h3-11,22H,2,12-18H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7679 kcal/mol

Physical Properties
Molecular Weight: 350.506 g/mol	logS: -4.55627	SlogP: 4.08624	Reactive groups: 0

Topological Properties
Globularity: 0.0379028	Sterimol/B1: 2.52521	Sterimol/B2: 3.44288	Sterimol/B3: 3.78653
Sterimol/B4: 7.646	Sterimol/L: 21.4112

Surface and Volume Properties
Accessible surface: 694.111	Positive charged surface: 480.188	Negative charged surface: 213.924	Volume: 379
Hydrophobic surface: 622.725	Hydrophilic surface: 71.386

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02783986
PUBCHEM-ZINC01179413