MMsINC Database Search


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MMsINC code: MMs01069690

Type: Neutral
Formula: C₂₁H₂₃N₅O₄

SMILES:

o1c2c(cccc2)c(NC(=O)COCC)c1C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C21H23N5O4/c1-2-29-14-17(27)24-18-15-6-3-4-7-16(15)30-19(18)20(28)25-10-12-26(13-11-25)21-22-8-5-9-23-21/h3-9H,2,10-14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.546 kcal/mol

Physical Properties
Molecular Weight: 409.446 g/mol	logS: -5.0704	SlogP: 2.1602	Reactive groups: 0

Topological Properties
Globularity: 0.0534734	Sterimol/B1: 2.49766	Sterimol/B2: 2.61943	Sterimol/B3: 5.69008
Sterimol/B4: 9.70869	Sterimol/L: 20.1337

Surface and Volume Properties
Accessible surface: 708.43	Positive charged surface: 538.613	Negative charged surface: 163.844	Volume: 380.875
Hydrophobic surface: 584.766	Hydrophilic surface: 123.664

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.