MMsINC Database Search


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MMsINC code: MMs02331719

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O(C)c1ccc(cc1)CNCCN1CC1

InChI:

InChI=1/C12H18N2O/c1-15-12-4-2-11(3-5-12)10-13-6-7-14-8-9-14/h2-5,13H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5525 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -1.22249	SlogP: 1.3668	Reactive groups: 1

Topological Properties
Globularity: 0.0558167	Sterimol/B1: 2.33513	Sterimol/B2: 2.34547	Sterimol/B3: 4.27931
Sterimol/B4: 4.84777	Sterimol/L: 16.3583

Surface and Volume Properties
Accessible surface: 478.389	Positive charged surface: 345.255	Negative charged surface: 133.134	Volume: 224.75
Hydrophobic surface: 438.831	Hydrophilic surface: 39.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02331720
NCID-ZINC01702370