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IBS-ZINC02329550

MMsINC code: MMs01834002

Type: Ionized
Formula: C₂₃H₂₉N₄O₂+

SMILES:

O=C1NCCNC1CC(=O)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H28N4O2/c28-21(17-20-23(29)25-12-11-24-20)26-13-15-27(16-14-26)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,20,22,24H,11-17H2,(H,25,29)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.525 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -3.18553	SlogP: 0.0767	Reactive groups: 0

Topological Properties
Globularity: 0.0742757	Sterimol/B1: 2.29917	Sterimol/B2: 3.61629	Sterimol/B3: 3.99035
Sterimol/B4: 9.59287	Sterimol/L: 18.0107

Surface and Volume Properties
Accessible surface: 689.485	Positive charged surface: 489.309	Negative charged surface: 200.176	Volume: 401.25
Hydrophobic surface: 564.657	Hydrophilic surface: 124.828

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01834001
IBS-ZINC02329550