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NCID-ZINC04582903

MMsINC code: MMs02391968

Type: Ionized
Formula: C₂₅H₂₆NO₂-

SMILES:

O=C([O-])C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(C)C

InChI:

InChI=1/C25H27NO2/c1-19(2)18-23(24(27)28)26-25(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,19,23,26H,18H2,1-2H3,(H,27,28)/p-1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.279 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.488 g/mol	logS: -6.47689	SlogP: 4.0442	Reactive groups: 0

Topological Properties
Globularity: 0.477866	Sterimol/B1: 3.78058	Sterimol/B2: 4.69705	Sterimol/B3: 7.04889
Sterimol/B4: 7.70871	Sterimol/L: 13.1798

Surface and Volume Properties
Accessible surface: 627.61	Positive charged surface: 362.422	Negative charged surface: 265.188	Volume: 393.125
Hydrophobic surface: 533.831	Hydrophilic surface: 93.779

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

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:

MMs02391967
NCID-ZINC04582903