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OTAVA-ZINC02678708

MMsINC code: MMs02579975

Type: Ionized
Formula: C₂₃H₃₀N₃O₂+

SMILES:

O=C(N\C(=C/c1ccc(cc1)C(C)C)\C(=O)NCC[NH+](C)C)c1ccccc1

InChI:

InChI=1/C23H29N3O2/c1-17(2)19-12-10-18(11-13-19)16-21(23(28)24-14-15-26(3)4)25-22(27)20-8-6-5-7-9-20/h5-13,16-17H,14-15H2,1-4H3,(H,24,28)(H,25,27)/p+1/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5739 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.42071	SlogP: 1.8416	Reactive groups: 0

Topological Properties
Globularity: 0.0509721	Sterimol/B1: 3.03849	Sterimol/B2: 4.70291	Sterimol/B3: 4.77093
Sterimol/B4: 7.99966	Sterimol/L: 19.1331

Surface and Volume Properties
Accessible surface: 716.036	Positive charged surface: 519.047	Negative charged surface: 196.989	Volume: 404
Hydrophobic surface: 564.784	Hydrophilic surface: 151.252

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02579974
OTAVA-ZINC02678708