MMsINC Database Search


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MMsINC code: MMs01191149

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O=C(NCC(C)C)c1n(c2c(c1)cc(N)cc2)Cc1cc(ccc1)C

InChI:

InChI=1/C21H25N3O/c1-14(2)12-23-21(25)20-11-17-10-18(22)7-8-19(17)24(20)13-16-6-4-5-15(3)9-16/h4-11,14H,12-13,22H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5636 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -4.56129	SlogP: 4.23242	Reactive groups: 0

Topological Properties
Globularity: 0.0596954	Sterimol/B1: 2.63465	Sterimol/B2: 3.18876	Sterimol/B3: 4.40227
Sterimol/B4: 9.63873	Sterimol/L: 16.0524

Surface and Volume Properties
Accessible surface: 619.951	Positive charged surface: 401.748	Negative charged surface: 213.636	Volume: 348.25
Hydrophobic surface: 480.387	Hydrophilic surface: 139.564

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.