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NCID-ZINC03202006

MMsINC code: MMs02380503

Type: Ionized
Formula: C₂₁H₂₇N₂O₃+

SMILES:

OC1(n2c3C4[NH+](CCCC4(C1)CC)CCc3c1c2cccc1)C(OC)=O

InChI:

InChI=1/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/p+1/t18-,20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6642 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -3.71054	SlogP: 1.94237	Reactive groups: 0

Topological Properties
Globularity: 0.170243	Sterimol/B1: 2.54754	Sterimol/B2: 3.10715	Sterimol/B3: 6.13358
Sterimol/B4: 8.20307	Sterimol/L: 13.2636

Surface and Volume Properties
Accessible surface: 551.757	Positive charged surface: 411.381	Negative charged surface: 135.42	Volume: 351
Hydrophobic surface: 462.175	Hydrophilic surface: 89.582

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02380502
NCID-ZINC03202006