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MMsINC code: MMs00561991

Type: Ionized
Formula: C₁₆H₂₀ClN₄O₃+

SMILES:

Clc1cc(N2C(=O)C(N3CC[NH+](CC3)CC(=O)N)CC2=O)ccc1

InChI:

InChI=1/C16H19ClN4O3/c17-11-2-1-3-12(8-11)21-15(23)9-13(16(21)24)20-6-4-19(5-7-20)10-14(18)22/h1-3,8,13H,4-7,9-10H2,(H2,18,22)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1354 kcal/mol

Physical Properties
Molecular Weight: 351.814 g/mol	logS: -2.83213	SlogP: -1.3423	Reactive groups: 0

Topological Properties
Globularity: 0.123979	Sterimol/B1: 2.51653	Sterimol/B2: 2.82733	Sterimol/B3: 5.31996
Sterimol/B4: 7.3486	Sterimol/L: 16.1562

Surface and Volume Properties
Accessible surface: 578.199	Positive charged surface: 357.049	Negative charged surface: 221.15	Volume: 317.75
Hydrophobic surface: 391.725	Hydrophilic surface: 186.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00561990
CHEMBLOCK-ZINC04615272