MMsINC Database Search


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MMsINC code: MMs02885995

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O1C(CN(CC1C)c1ncnc2c1n(c1c2cc(cc1)C)C)C

InChI:

InChI=1/C18H22N4O/c1-11-5-6-15-14(7-11)16-17(21(15)4)18(20-10-19-16)22-8-12(2)23-13(3)9-22/h5-7,10,12-13H,8-9H2,1-4H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.771 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.94562	SlogP: 3.40272	Reactive groups: 0

Topological Properties
Globularity: 0.103716	Sterimol/B1: 4.12876	Sterimol/B2: 4.30909	Sterimol/B3: 4.35718
Sterimol/B4: 5.79924	Sterimol/L: 15.6253

Surface and Volume Properties
Accessible surface: 546.873	Positive charged surface: 392.151	Negative charged surface: 149.356	Volume: 312.25
Hydrophobic surface: 427.293	Hydrophilic surface: 119.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.