MMsINC Database Search


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MMsINC code: MMs01226612

Type: Neutral
Formula: C₁₇H₂₂N₄O

SMILES:

Oc1ccccc1-c1nc(cc(n1)N1CCN(CC1)CC)C

InChI:

InChI=1/C17H22N4O/c1-3-20-8-10-21(11-9-20)16-12-13(2)18-17(19-16)14-6-4-5-7-15(14)22/h4-7,12,22H,3,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.833 kcal/mol

Physical Properties
Molecular Weight: 298.39 g/mol	logS: -3.53745	SlogP: 2.29952	Reactive groups: 0

Topological Properties
Globularity: 0.039711	Sterimol/B1: 2.37768	Sterimol/B2: 4.50684	Sterimol/B3: 4.93959
Sterimol/B4: 6.75269	Sterimol/L: 16.5968

Surface and Volume Properties
Accessible surface: 556.721	Positive charged surface: 406.476	Negative charged surface: 144.903	Volume: 302.125
Hydrophobic surface: 468.28	Hydrophilic surface: 88.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01226613
ENAMINE-ZINC00193364