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NCID-ZINC01600576

MMsINC code: MMs02253699

Type: Ionized
Formula: C₂₄H₂₅N₂O₂-

SMILES:

O=C([O-])CCN(CCCC)c1ccc(cc1)\C=C\c1c2c(ncc1)cccc2

InChI:

InChI=1/C24H26N2O2/c1-2-3-17-26(18-15-24(27)28)21-12-9-19(10-13-21)8-11-20-14-16-25-23-7-5-4-6-22(20)23/h4-14,16H,2-3,15,17-18H2,1H3,(H,27,28)/p-1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1643 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.476 g/mol	logS: -5.95742	SlogP: 4.1517	Reactive groups: 0

Topological Properties
Globularity: 0.0236872	Sterimol/B1: 2.31207	Sterimol/B2: 2.7373	Sterimol/B3: 3.5694
Sterimol/B4: 10.6607	Sterimol/L: 18.1014

Surface and Volume Properties
Accessible surface: 697.24	Positive charged surface: 428.802	Negative charged surface: 263.543	Volume: 388
Hydrophobic surface: 552.36	Hydrophilic surface: 144.88

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

MMs02253698
NCID-ZINC01600576