MMsINC Database Search


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MMsINC code: MMs00895720

Type: Ionized
Formula: C₂₁H₂₃N₄O₃+

SMILES:

O(C)c1cc(N2N=C(c3c(cccc3)C2=O)C(=O)N2CC[NH+](CC2)C)ccc1

InChI:

InChI=1/C21H22N4O3/c1-23-10-12-24(13-11-23)21(27)19-17-8-3-4-9-18(17)20(26)25(22-19)15-6-5-7-16(14-15)28-2/h3-9,14H,10-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.314 kcal/mol

Physical Properties
Molecular Weight: 379.44 g/mol	logS: -4.04862	SlogP: 0.4166	Reactive groups: 0

Topological Properties
Globularity: 0.10091	Sterimol/B1: 2.54563	Sterimol/B2: 3.2407	Sterimol/B3: 6.07882
Sterimol/B4: 9.74979	Sterimol/L: 15.464

Surface and Volume Properties
Accessible surface: 637.343	Positive charged surface: 461.758	Negative charged surface: 175.585	Volume: 365.875
Hydrophobic surface: 517.834	Hydrophilic surface: 119.509

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00895719
CHEMDIV-ZINC02941722