MMsINC Database Search


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MMsINC code: MMs01931431

Type: Neutral
Formula: C₂₀H₂₅N₅O₄

SMILES:

OC1CN(c2n(c3c(n2)N(C)C(=O)N(CCOCC)C3=O)C1)c1ccc(cc1)C

InChI:

InChI=1/C20H25N5O4/c1-4-29-10-9-23-18(27)16-17(22(3)20(23)28)21-19-24(11-15(26)12-25(16)19)14-7-5-13(2)6-8-14/h5-8,15,26H,4,9-12H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2211 kcal/mol

Physical Properties
Molecular Weight: 399.451 g/mol	logS: -3.93141	SlogP: 2.01902	Reactive groups: 0

Topological Properties
Globularity: 0.0646136	Sterimol/B1: 2.39458	Sterimol/B2: 2.90685	Sterimol/B3: 5.64687
Sterimol/B4: 8.49416	Sterimol/L: 17.9146

Surface and Volume Properties
Accessible surface: 660.667	Positive charged surface: 491.535	Negative charged surface: 169.131	Volume: 370.875
Hydrophobic surface: 508.272	Hydrophilic surface: 152.395

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.