MMsINC Database Search


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MMsINC code: MMs02583908

Type: Ionized
Formula: C₂₄H₃₀N₃O₃+

SMILES:

O(C)c1c2c(NC(C)=C(CN3CC[NH+](CC3)Cc3ccccc3)C2=O)c(OC)cc1

InChI:

InChI=1/C24H29N3O3/c1-17-19(24(28)22-20(29-2)9-10-21(30-3)23(22)25-17)16-27-13-11-26(12-14-27)15-18-7-5-4-6-8-18/h4-10H,11-16H2,1-3H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.278 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -4.0123	SlogP: 2.2531	Reactive groups: 1

Topological Properties
Globularity: 0.117302	Sterimol/B1: 2.41311	Sterimol/B2: 3.54017	Sterimol/B3: 7.11911
Sterimol/B4: 8.09282	Sterimol/L: 18.5733

Surface and Volume Properties
Accessible surface: 717.574	Positive charged surface: 557.799	Negative charged surface: 159.775	Volume: 414.625
Hydrophobic surface: 647.776	Hydrophilic surface: 69.798

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02583907
OTAVA-ZINC04423715