MMsINC Database Search


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MMsINC code: MMs03698786

Type: Neutral
Formula: C₂₀H₂₂N₃O₂+

SMILES:

OC(C)c1[n+](c2c([nH]1)cccc2)CC(=O)N1c2c(CC1C)cccc2

InChI:

InChI=1/C20H21N3O2/c1-13-11-15-7-3-5-9-17(15)23(13)19(25)12-22-18-10-6-4-8-16(18)21-20(22)14(2)24/h3-10,13-14,24H,11-12H2,1-2H3/p+1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.955 kcal/mol

Physical Properties
Molecular Weight: 336.415 g/mol	logS: -4.00577	SlogP: 2.84837	Reactive groups: 0

Topological Properties
Globularity: 0.245393	Sterimol/B1: 2.32662	Sterimol/B2: 5.41351	Sterimol/B3: 6.03885
Sterimol/B4: 8.16779	Sterimol/L: 14.829

Surface and Volume Properties
Accessible surface: 585.518	Positive charged surface: 362.019	Negative charged surface: 223.499	Volume: 327.25
Hydrophobic surface: 451.801	Hydrophilic surface: 133.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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: no related molecules available.