MMsINC Database Search


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MMsINC code: MMs00414787

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1cc(cc(c1)C)C)C1CCN(CC1)c1ncccn1

InChI:

InChI=1/C18H22N4O/c1-13-10-14(2)12-16(11-13)21-17(23)15-4-8-22(9-5-15)18-19-6-3-7-20-18/h3,6-7,10-12,15H,4-5,8-9H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0521 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -4.07002	SlogP: 2.94854	Reactive groups: 0

Topological Properties
Globularity: 0.0505643	Sterimol/B1: 2.26636	Sterimol/B2: 3.60873	Sterimol/B3: 4.21602
Sterimol/B4: 6.7628	Sterimol/L: 18.7667

Surface and Volume Properties
Accessible surface: 588.086	Positive charged surface: 437.246	Negative charged surface: 150.84	Volume: 314.125
Hydrophobic surface: 520.858	Hydrophilic surface: 67.228

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: no related molecules available.