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MMsINC code: MMs00558654

Type: Ionized
Formula: C₁₈H₂₇N₂O₂+

SMILES:

O(CC1C2[NH+](CCC1)CCCC2)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C18H26N2O2/c1-14-7-9-16(10-8-14)19-18(21)22-13-15-5-4-12-20-11-3-2-6-17(15)20/h7-10,15,17H,2-6,11-13H2,1H3,(H,19,21)/p+1/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8643 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -3.39407	SlogP: 2.39092	Reactive groups: 0

Topological Properties
Globularity: 0.027972	Sterimol/B1: 3.03488	Sterimol/B2: 3.19212	Sterimol/B3: 4.3328
Sterimol/B4: 5.46748	Sterimol/L: 18.7169

Surface and Volume Properties
Accessible surface: 585.566	Positive charged surface: 440.251	Negative charged surface: 145.314	Volume: 318.625
Hydrophobic surface: 512.336	Hydrophilic surface: 73.23

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00558653
CHEMBLOCK-ZINC04577404