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MMsINC code: MMs03321464

Type: Ionized
Formula: C₂₁H₂₈NO+

SMILES:

O(C(c1ccccc1C)c1ccccc1)CC1CCC[NH+](C1)C

InChI:

InChI=1/C21H27NO/c1-17-9-6-7-13-20(17)21(19-11-4-3-5-12-19)23-16-18-10-8-14-22(2)15-18/h3-7,9,11-13,18,21H,8,10,14-16H2,1-2H3/p+1/t18-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3999 kcal/mol

Physical Properties
Molecular Weight: 310.461 g/mol	logS: -4.24511	SlogP: 3.12122	Reactive groups: 0

Topological Properties
Globularity: 0.208953	Sterimol/B1: 2.88782	Sterimol/B2: 5.20524	Sterimol/B3: 6.30914
Sterimol/B4: 6.39686	Sterimol/L: 14.6117

Surface and Volume Properties
Accessible surface: 605.801	Positive charged surface: 440.546	Negative charged surface: 165.254	Volume: 346
Hydrophobic surface: 563.806	Hydrophilic surface: 41.995

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:

MMs03321463
PUBCHEM-ZINC05603236