MMsINC Database Search


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MMsINC code: MMs01700841

Type: Neutral
Formula: C₂₁H₂₉N₅O₄

SMILES:

O=C1NC(=O)N(CCCC)C(N)=C1N(C(=O)CN1CCc2c1cccc2)CCOC

InChI:

InChI=1/C21H29N5O4/c1-3-4-10-26-19(22)18(20(28)23-21(26)29)25(12-13-30-2)17(27)14-24-11-9-15-7-5-6-8-16(15)24/h5-8H,3-4,9-14,22H2,1-2H3,(H,23,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.945 kcal/mol

Physical Properties
Molecular Weight: 415.494 g/mol	logS: -3.57777	SlogP: 1.00377	Reactive groups: 0

Topological Properties
Globularity: 0.0710872	Sterimol/B1: 2.94075	Sterimol/B2: 3.83437	Sterimol/B3: 3.93965
Sterimol/B4: 8.9777	Sterimol/L: 18.5257

Surface and Volume Properties
Accessible surface: 697.559	Positive charged surface: 504.135	Negative charged surface: 193.423	Volume: 398.875
Hydrophobic surface: 515.62	Hydrophilic surface: 181.939

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.