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FDA-ZINC03812988

MMsINC code: MMs01725938

Type: Ionized
Formula: C₂₁H₃₀NO₂+

SMILES:

OC12C3(CCCC1)CC[NH+](C2Cc1c3cc(O)cc1)CC1CCC1

InChI:

InChI=1/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/p+1/t19-,20+,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4251 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 328.476 g/mol	logS: -3.42582	SlogP: 1.94847	Reactive groups: 0

Topological Properties
Globularity: 0.169491	Sterimol/B1: 2.4028	Sterimol/B2: 3.69391	Sterimol/B3: 4.50533
Sterimol/B4: 8.31302	Sterimol/L: 14.852

Surface and Volume Properties
Accessible surface: 552.545	Positive charged surface: 301.341	Negative charged surface: 95.2643	Volume: 341.375
Hydrophobic surface: 477.809	Hydrophilic surface: 74.736

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01725937
FDA-ZINC03812988