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MMsINC code: MMs01217679

Type: Neutral
Formula: C₂₀H₃₃N₂O₃+

SMILES:

O(C)c1cc2c(cc1OC)CC[NH+](CC)C2C(NC(=O)CC(C)C)C

InChI:

InChI=1/C20H32N2O3/c1-7-22-9-8-15-11-17(24-5)18(25-6)12-16(15)20(22)14(4)21-19(23)10-13(2)3/h11-14,20H,7-10H2,1-6H3,(H,21,23)/p+1/t14-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5664 kcal/mol

Physical Properties
Molecular Weight: 349.495 g/mol	logS: -3.58313	SlogP: 1.85207	Reactive groups: 0

Topological Properties
Globularity: 0.108428	Sterimol/B1: 2.2873	Sterimol/B2: 2.9246	Sterimol/B3: 5.80651
Sterimol/B4: 9.8727	Sterimol/L: 17.732

Surface and Volume Properties
Accessible surface: 636.121	Positive charged surface: 514.193	Negative charged surface: 121.928	Volume: 374.875
Hydrophobic surface: 517.626	Hydrophilic surface: 118.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules

MMs01217680
COMGENEX-ZINC06869260