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MMsINC code: MMs00845842

Type: Ionized
Formula: C₂₀H₃₀ClN₂O+

SMILES:

Clc1ccc(cc1)C([NH+]1CCC(CC1)C)C(=O)NC1CCCCC1

InChI:

InChI=1/C20H29ClN2O/c1-15-11-13-23(14-12-15)19(16-7-9-17(21)10-8-16)20(24)22-18-5-3-2-4-6-18/h7-10,15,18-19H,2-6,11-14H2,1H3,(H,22,24)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7066 kcal/mol

Physical Properties
Molecular Weight: 349.926 g/mol	logS: -4.87931	SlogP: 3.2403	Reactive groups: 0

Topological Properties
Globularity: 0.0977274	Sterimol/B1: 2.64458	Sterimol/B2: 3.14903	Sterimol/B3: 4.43807
Sterimol/B4: 10.6131	Sterimol/L: 16.4875

Surface and Volume Properties
Accessible surface: 637.433	Positive charged surface: 450.122	Negative charged surface: 187.31	Volume: 361.375
Hydrophobic surface: 581.852	Hydrophilic surface: 55.581

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

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:

MMs00845841
CHEMDIV-ZINC00246694