MMsINC Database Search


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MMsINC code: MMs02031398

Type: Neutral
Formula: C₂₁H₂₇N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)CC(CN3c1ccc(cc1)CCCC)C)C

InChI:

InChI=1/C21H27N5O2/c1-5-6-7-15-8-10-16(11-9-15)25-12-14(2)13-26-17-18(22-20(25)26)23(3)21(28)24(4)19(17)27/h8-11,14H,5-7,12-13H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8109 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -5.6133	SlogP: 3.92167	Reactive groups: 0

Topological Properties
Globularity: 0.029629	Sterimol/B1: 2.26708	Sterimol/B2: 4.46264	Sterimol/B3: 4.65512
Sterimol/B4: 8.20852	Sterimol/L: 18.9376

Surface and Volume Properties
Accessible surface: 669.453	Positive charged surface: 498.634	Negative charged surface: 170.82	Volume: 375.375
Hydrophobic surface: 527.862	Hydrophilic surface: 141.591

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.