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MMsINC code: MMs02840044

Type: Ionized
Formula: C₂₁H₂₇N₂O+

SMILES:

O(C)C1CC[NH+](CC1)CCCn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C21H26N2O/c1-24-17-11-15-22(16-12-17)13-6-14-23-20-9-4-2-7-18(20)19-8-3-5-10-21(19)23/h2-5,7-10,17H,6,11-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8012 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -4.18576	SlogP: 3.1447	Reactive groups: 0

Topological Properties
Globularity: 0.0850878	Sterimol/B1: 2.18282	Sterimol/B2: 5.20844	Sterimol/B3: 5.33486
Sterimol/B4: 6.69877	Sterimol/L: 16.7423

Surface and Volume Properties
Accessible surface: 622.005	Positive charged surface: 440.776	Negative charged surface: 168.747	Volume: 346.5
Hydrophobic surface: 592.074	Hydrophilic surface: 29.931

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

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Parent related molecule:

MMs02840043
PUBCHEM-ZINC01997364