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MMsINC code: MMs02310467

Type: Neutral
Formula: C₁₅H₂₂N₂O

SMILES:

O=C(N(Cc1ccccc1)CC)C1CCNCC1

InChI:

InChI=1/C15H22N2O/c1-2-17(12-13-6-4-3-5-7-13)15(18)14-8-10-16-11-9-14/h3-7,14,16H,2,8-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9201 kcal/mol

Physical Properties
Molecular Weight: 246.354 g/mol	logS: -1.82803	SlogP: 2.3011	Reactive groups: 0

Topological Properties
Globularity: 0.0990647	Sterimol/B1: 2.1241	Sterimol/B2: 3.36421	Sterimol/B3: 3.57493
Sterimol/B4: 7.36949	Sterimol/L: 13.7074

Surface and Volume Properties
Accessible surface: 480.232	Positive charged surface: 349.421	Negative charged surface: 130.811	Volume: 263.375
Hydrophobic surface: 409.789	Hydrophilic surface: 70.443

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

MMs02310468
NCID-ZINC01675089