MMsINC Database Search


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MMsINC code: MMs01777998

Type: Neutral
Formula: C₂₁H₃₄N₃O₃+

SMILES:

O1c2cc(ccc2OC1)CN(CCC[N+](C)(C)C)C(=O)NC1CCCCC1

InChI:

InChI=1/C21H33N3O3/c1-24(2,3)13-7-12-23(21(25)22-18-8-5-4-6-9-18)15-17-10-11-19-20(14-17)27-16-26-19/h10-11,14,18H,4-9,12-13,15-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.212 kcal/mol

Physical Properties
Molecular Weight: 376.521 g/mol	logS: -2.66176	SlogP: 3.6223	Reactive groups: 0

Topological Properties
Globularity: 0.109746	Sterimol/B1: 3.77207	Sterimol/B2: 3.95446	Sterimol/B3: 4.06895
Sterimol/B4: 10.4509	Sterimol/L: 15.1611

Surface and Volume Properties
Accessible surface: 679.408	Positive charged surface: 553.244	Negative charged surface: 126.164	Volume: 387.625
Hydrophobic surface: 540.027	Hydrophilic surface: 139.381

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

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: no related molecules available.