MMsINC Database Search


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MMsINC code: MMs00414923

Type: Neutral
Formula: C₂₀H₂₆N₄O₃

SMILES:

O(C)c1cc(OC)ccc1NC(=O)C1CCN(CC1)c1nc(cc(n1)C)C

InChI:

InChI=1/C20H26N4O3/c1-13-11-14(2)22-20(21-13)24-9-7-15(8-10-24)19(25)23-17-6-5-16(26-3)12-18(17)27-4/h5-6,11-12,15H,7-10H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.145 kcal/mol

Physical Properties
Molecular Weight: 370.453 g/mol	logS: -3.84972	SlogP: 2.96574	Reactive groups: 0

Topological Properties
Globularity: 0.0243208	Sterimol/B1: 2.4264	Sterimol/B2: 2.56734	Sterimol/B3: 4.3088
Sterimol/B4: 7.9553	Sterimol/L: 20.1979

Surface and Volume Properties
Accessible surface: 671.711	Positive charged surface: 524.688	Negative charged surface: 147.023	Volume: 362.625
Hydrophobic surface: 598.569	Hydrophilic surface: 73.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.