MMsINC Database Search


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MMsINC code: MMs01948635

Type: Neutral
Formula: C₂₀H₂₆N₄O

SMILES:

O=C(N1CCN(CC1)c1cccc(C)c1C)c1n[nH]c2c1CCCC2

InChI:

InChI=1/C20H26N4O/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/h5-6,9H,3-4,7-8,10-13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.145 kcal/mol

Physical Properties
Molecular Weight: 338.455 g/mol	logS: -3.60777	SlogP: 2.86768	Reactive groups: 0

Topological Properties
Globularity: 0.0754135	Sterimol/B1: 3.36888	Sterimol/B2: 3.57402	Sterimol/B3: 4.92686
Sterimol/B4: 5.40777	Sterimol/L: 18.6092

Surface and Volume Properties
Accessible surface: 599.098	Positive charged surface: 454.434	Negative charged surface: 144.664	Volume: 340.125
Hydrophobic surface: 505.333	Hydrophilic surface: 93.765

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.