MMsINC Database Search


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MMsINC code: MMs01798478

Type: Ionized
Formula: C₂₂H₂₉N₄O₂+

SMILES:

O=C(N1CC[NH+](CC1)CCNC(=O)c1ccncc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H28N4O2/c1-17(2)18-3-5-20(6-4-18)22(28)26-15-13-25(14-16-26)12-11-24-21(27)19-7-9-23-10-8-19/h3-10,17H,11-16H2,1-2H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2729 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -3.63405	SlogP: 0.9757	Reactive groups: 0

Topological Properties
Globularity: 0.0367351	Sterimol/B1: 2.21785	Sterimol/B2: 3.3142	Sterimol/B3: 4.26486
Sterimol/B4: 8.2971	Sterimol/L: 21.7782

Surface and Volume Properties
Accessible surface: 704.574	Positive charged surface: 525.326	Negative charged surface: 179.248	Volume: 390.75
Hydrophobic surface: 549.499	Hydrophilic surface: 155.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01798477
IBS-ZINC02194717