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CHEMDIV-ZINC05379000

MMsINC code: MMs00995979

Type: Ionized
Formula: C₂₁H₂₄NO₃-

SMILES:

O=C(NCc1ccccc1)C(Cc1cc(cc(c1)C)C)C(C(=O)[O-])C

InChI:

InChI=1/C21H25NO3/c1-14-9-15(2)11-18(10-14)12-19(16(3)21(24)25)20(23)22-13-17-7-5-4-6-8-17/h4-11,16,19H,12-13H2,1-3H3,(H,22,23)(H,24,25)/p-1/t16-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4199 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 338.427 g/mol	logS: -4.40468	SlogP: 2.43091	Reactive groups: 0

Topological Properties
Globularity: 0.0906343	Sterimol/B1: 3.52982	Sterimol/B2: 4.23293	Sterimol/B3: 4.7389
Sterimol/B4: 6.91444	Sterimol/L: 17.2435

Surface and Volume Properties
Accessible surface: 625.028	Positive charged surface: 365.423	Negative charged surface: 259.606	Volume: 346.75
Hydrophobic surface: 515.753	Hydrophilic surface: 109.275

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

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:

MMs00995978
CHEMDIV-ZINC05379000