MMsINC Database Search


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MMsINC code: MMs00087473

Type: Neutral
Formula: C₁₇H₂₄N₂O

SMILES:

O=C(NCC)N1c2c(cc(cc2)CC)C(=CC1(C)C)C

InChI:

InChI=1/C17H24N2O/c1-6-13-8-9-15-14(10-13)12(3)11-17(4,5)19(15)16(20)18-7-2/h8-11H,6-7H2,1-5H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6377 kcal/mol

Physical Properties
Molecular Weight: 272.392 g/mol	logS: -4.25159	SlogP: 3.98037	Reactive groups: 0

Topological Properties
Globularity: 0.146436	Sterimol/B1: 3.40486	Sterimol/B2: 4.31527	Sterimol/B3: 4.86233
Sterimol/B4: 7.25356	Sterimol/L: 12.5258

Surface and Volume Properties
Accessible surface: 534.379	Positive charged surface: 370.826	Negative charged surface: 163.552	Volume: 290.25
Hydrophobic surface: 427.69	Hydrophilic surface: 106.689

Pharmacophoric Properties
Hydrogen bond donors: 1	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.