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IFLAB-ZINC04939507

MMsINC code: MMs02067094

Type: Ionized
Formula: C₁₉H₃₀N₃O₃+

SMILES:

O=C(Nc1ccc(cc1)CCCC)CC([NH+]1CC[NH+](CC1)C)C(=O)[O-]

InChI:

InChI=1/C19H29N3O3/c1-3-4-5-15-6-8-16(9-7-15)20-18(23)14-17(19(24)25)22-12-10-21(2)11-13-22/h6-9,17H,3-5,10-14H2,1-2H3,(H,20,23)(H,24,25)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8361 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -3.6406	SlogP: -2.11053	Reactive groups: 0

Topological Properties
Globularity: 0.0641296	Sterimol/B1: 2.87175	Sterimol/B2: 3.77067	Sterimol/B3: 5.18568
Sterimol/B4: 6.70087	Sterimol/L: 18.3645

Surface and Volume Properties
Accessible surface: 657.46	Positive charged surface: 492.507	Negative charged surface: 164.953	Volume: 359.5
Hydrophobic surface: 483.576	Hydrophilic surface: 173.884

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

MMs02067093
IFLAB-ZINC04939507