MMsINC Database Search


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MMsINC code: MMs02783986

Type: Ionized
Formula: C₂₃H₃₁N₂O+

SMILES:

O=C(NCCc1ccccc1)C1CC[NH+](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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0286 kcal/mol

Physical Properties
Molecular Weight: 351.514 g/mol	logS: -4.53188	SlogP: 2.66914	Reactive groups: 0

Topological Properties
Globularity: 0.0362242	Sterimol/B1: 2.97897	Sterimol/B2: 3.48401	Sterimol/B3: 3.97745
Sterimol/B4: 7.22506	Sterimol/L: 22.1387

Surface and Volume Properties
Accessible surface: 695.595	Positive charged surface: 492.171	Negative charged surface: 203.424	Volume: 385.375
Hydrophobic surface: 614.394	Hydrophilic surface: 81.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02783985
PUBCHEM-ZINC01179413