MMsINC Database Search


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MMsINC code: MMs02649034

Type: Ionized
Formula: C₂₁H₃₁N₂O+

SMILES:

O(C)c1cc(N2CC[NH+](CC2)CC=2C3CC(CC=2)C3(C)C)ccc1

InChI:

InChI=1/C21H30N2O/c1-21(2)17-8-7-16(20(21)13-17)15-22-9-11-23(12-10-22)18-5-4-6-19(14-18)24-3/h4-7,14,17,20H,8-13,15H2,1-3H3/p+1/t17-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.497 kcal/mol

Physical Properties
Molecular Weight: 327.492 g/mol	logS: -4.60061	SlogP: 2.3925	Reactive groups: 0

Topological Properties
Globularity: 0.088683	Sterimol/B1: 2.39455	Sterimol/B2: 4.10214	Sterimol/B3: 4.89771
Sterimol/B4: 5.95192	Sterimol/L: 17.0276

Surface and Volume Properties
Accessible surface: 608.044	Positive charged surface: 426.766	Negative charged surface: 108.929	Volume: 360
Hydrophobic surface: 535.543	Hydrophilic surface: 72.501

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02649033
PUBCHEM-ZINC00276905