MMsINC Database Search


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MMsINC code: MMs01605005

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(N1CCN(CC1)c1cccc(C)c1C)c1n[nH]c2c1cccc2

InChI:

InChI=1/C20H22N4O/c1-14-6-5-9-18(15(14)2)23-10-12-24(13-11-23)20(25)19-16-7-3-4-8-17(16)21-22-19/h3-9H,10-13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.454 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -4.36564	SlogP: 3.14214	Reactive groups: 0

Topological Properties
Globularity: 0.079524	Sterimol/B1: 3.62211	Sterimol/B2: 3.65968	Sterimol/B3: 4.78884
Sterimol/B4: 5.20551	Sterimol/L: 18.7095

Surface and Volume Properties
Accessible surface: 583.935	Positive charged surface: 382.605	Negative charged surface: 195.631	Volume: 330.375
Hydrophobic surface: 496.146	Hydrophilic surface: 87.789

Pharmacophoric Properties
Hydrogen bond donors: 2	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.