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MMsINC code: MMs02282201

Type: Ionized
Formula: C₁₅H₂₃N₄O₄+

SMILES:

O(Cc1ccccc1)C(=O)NC(CCCNC(=[NH2+])N)C(OC)=O

InChI:

InChI=1/C15H22N4O4/c1-22-13(20)12(8-5-9-18-14(16)17)19-15(21)23-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,19,21)(H4,16,17,18)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-53.7802 kcal/mol

Physical Properties
Molecular Weight: 323.373 g/mol	logS: -2.71569	SlogP: -0.8356	Reactive groups: 0

Topological Properties
Globularity: 0.0598516	Sterimol/B1: 3.01346	Sterimol/B2: 3.63082	Sterimol/B3: 3.64599
Sterimol/B4: 10.1643	Sterimol/L: 16.9359

Surface and Volume Properties
Accessible surface: 650.619	Positive charged surface: 474.19	Negative charged surface: 176.429	Volume: 315
Hydrophobic surface: 407.99	Hydrophilic surface: 242.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Parent related molecule:

MMs02282200
NCID-ZINC01640117