MMsINC Database Search


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MMsINC code: MMs00714501

Type: Ionized
Formula: C₂₃H₂₅N₂O+

SMILES:

O(C)c1ccc(cc1)C[NH2+]Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C23H24N2O/c1-3-25-22-7-5-4-6-20(22)21-14-18(10-13-23(21)25)16-24-15-17-8-11-19(26-2)12-9-17/h4-14,24H,3,15-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8835 kcal/mol

Physical Properties
Molecular Weight: 345.466 g/mol	logS: -5.27707	SlogP: 4.8858	Reactive groups: 0

Topological Properties
Globularity: 0.113174	Sterimol/B1: 2.39922	Sterimol/B2: 3.20262	Sterimol/B3: 6.19831
Sterimol/B4: 8.4068	Sterimol/L: 18.3534

Surface and Volume Properties
Accessible surface: 663.549	Positive charged surface: 440.624	Negative charged surface: 212.452	Volume: 367.25
Hydrophobic surface: 604.091	Hydrophilic surface: 59.458

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00714500
CHEMBRIDGE-ZINC02738727