MMsINC Database Search


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MMsINC code: MMs02039074

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1cc(cc(c1)C)C

InChI:

InChI=1/C21H23N3O/c1-14-11-15(2)13-17(12-14)21(25)24-9-7-16(8-10-24)20-22-18-5-3-4-6-19(18)23-20/h3-6,11-13,16H,7-10H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.201 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.88069	SlogP: 4.19954	Reactive groups: 0

Topological Properties
Globularity: 0.113654	Sterimol/B1: 2.20195	Sterimol/B2: 2.66017	Sterimol/B3: 6.03154
Sterimol/B4: 7.30133	Sterimol/L: 17.5225

Surface and Volume Properties
Accessible surface: 618.045	Positive charged surface: 393.413	Negative charged surface: 224.632	Volume: 334.75
Hydrophobic surface: 547.202	Hydrophilic surface: 70.843

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.