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MMsINC code: MMs02437421

Type: Neutral
Formula: C₁₈H₂₅N₃O

SMILES:

O=C(N1CCCCC1c1[nH]c2c(cccc2)c1CN(C)C)C

InChI:

InChI=1/C18H25N3O/c1-13(22)21-11-7-6-10-17(21)18-15(12-20(2)3)14-8-4-5-9-16(14)19-18/h4-5,8-9,17,19H,6-7,10-12H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2084 kcal/mol

Physical Properties
Molecular Weight: 299.418 g/mol	logS: -2.5008	SlogP: 3.6649	Reactive groups: 0

Topological Properties
Globularity: 0.249797	Sterimol/B1: 2.26795	Sterimol/B2: 4.43578	Sterimol/B3: 7.05473
Sterimol/B4: 7.13247	Sterimol/L: 13.5454

Surface and Volume Properties
Accessible surface: 542.398	Positive charged surface: 415.052	Negative charged surface: 127.07	Volume: 310.375
Hydrophobic surface: 510.599	Hydrophilic surface: 31.799

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

MMs02437422
NCID-ZINC05080930