MMsINC Database Search


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MMsINC code: MMs00417484

Type: Ionized
Formula: C₂₃H₂₉N₄O₃+

SMILES:

O(C(=O)c1n(c2c(n(cc2)C)c1)CC(=O)N1CC[NH+](CC1)Cc1ccccc1)CC

InChI:

InChI=1/C23H28N4O3/c1-3-30-23(29)21-15-20-19(9-10-24(20)2)27(21)17-22(28)26-13-11-25(12-14-26)16-18-7-5-4-6-8-18/h4-10,15H,3,11-14,16-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6253 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -2.5935	SlogP: 1.9758	Reactive groups: 0

Topological Properties
Globularity: 0.0825989	Sterimol/B1: 2.54037	Sterimol/B2: 4.35667	Sterimol/B3: 4.7081
Sterimol/B4: 7.80093	Sterimol/L: 19.3915

Surface and Volume Properties
Accessible surface: 684.07	Positive charged surface: 476.182	Negative charged surface: 207.888	Volume: 412.875
Hydrophobic surface: 567.445	Hydrophilic surface: 116.625

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

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:

MMs00417483
ASINEX-ZINC04968517