MMsINC Database Search


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MMsINC code: MMs01206147

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O=C(N1CCN(CC1)C(=O)C)c1cnn(c1CCC)-c1ccccc1C

InChI:

InChI=1/C20H26N4O2/c1-4-7-19-17(14-21-24(19)18-9-6-5-8-15(18)2)20(26)23-12-10-22(11-13-23)16(3)25/h5-6,8-9,14H,4,7,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.601 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -2.99256	SlogP: 2.43749	Reactive groups: 0

Topological Properties
Globularity: 0.128695	Sterimol/B1: 2.26881	Sterimol/B2: 2.54865	Sterimol/B3: 6.16008
Sterimol/B4: 8.20268	Sterimol/L: 16.6138

Surface and Volume Properties
Accessible surface: 608.295	Positive charged surface: 405.943	Negative charged surface: 202.352	Volume: 358.125
Hydrophobic surface: 506.771	Hydrophilic surface: 101.524

Pharmacophoric Properties
Hydrogen bond donors: 0	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.