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MMsINC code: MMs01713989

Type: Neutral
Formula: C₁₈H₂₇N₃O

SMILES:

O=C(NC1CCCCC1)N1CCN(CC1c1ccccc1)C

InChI:

InChI=1/C18H27N3O/c1-20-12-13-21(17(14-20)15-8-4-2-5-9-15)18(22)19-16-10-6-3-7-11-16/h2,4-5,8-9,16-17H,3,6-7,10-14H2,1H3,(H,19,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0669 kcal/mol

Physical Properties
Molecular Weight: 301.434 g/mol	logS: -2.78411	SlogP: 3.1129	Reactive groups: 0

Topological Properties
Globularity: 0.127077	Sterimol/B1: 2.78851	Sterimol/B2: 2.84991	Sterimol/B3: 4.54702
Sterimol/B4: 9.02242	Sterimol/L: 14.6608

Surface and Volume Properties
Accessible surface: 555.135	Positive charged surface: 446.005	Negative charged surface: 109.13	Volume: 314.75
Hydrophobic surface: 536.705	Hydrophilic surface: 18.43

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

MMs01713990
ENAMINE-ZINC06937899