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MMsINC code: MMs00190747

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

OC1=C(C(=O)C)C(N(CCCn2ccnc2)C1=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H25N3O3/c1-14(2)16-5-7-17(8-6-16)19-18(15(3)25)20(26)21(27)24(19)11-4-10-23-12-9-22-13-23/h5-9,12-14,19,26H,4,10-11H2,1-3H3/t19-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0519 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -4.10076	SlogP: 3.7431	Reactive groups: 1

Topological Properties
Globularity: 0.137031	Sterimol/B1: 2.1256	Sterimol/B2: 3.82788	Sterimol/B3: 4.9322
Sterimol/B4: 9.71266	Sterimol/L: 17.7672

Surface and Volume Properties
Accessible surface: 648.838	Positive charged surface: 443.4	Negative charged surface: 205.438	Volume: 365.125
Hydrophobic surface: 457.985	Hydrophilic surface: 190.853

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00190748
ASINEX-ZINC00847093