MMsINC Database Search


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MMsINC code: MMs00891661

Type: Neutral
Formula: C₂₀H₂₁N₅O₃

SMILES:

O=C1N(CC(=O)N2CCN(CC2)c2ncccc2)C(=O)N(c2c1cccc2)C

InChI:

InChI=1/C20H21N5O3/c1-22-16-7-3-2-6-15(16)19(27)25(20(22)28)14-18(26)24-12-10-23(11-13-24)17-8-4-5-9-21-17/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.998 kcal/mol

Physical Properties
Molecular Weight: 379.42 g/mol	logS: -2.71621	SlogP: 1.4424	Reactive groups: 0

Topological Properties
Globularity: 0.0522035	Sterimol/B1: 2.04197	Sterimol/B2: 2.91979	Sterimol/B3: 4.32658
Sterimol/B4: 7.19171	Sterimol/L: 19.7111

Surface and Volume Properties
Accessible surface: 626.39	Positive charged surface: 439.577	Negative charged surface: 186.813	Volume: 352.125
Hydrophobic surface: 517.15	Hydrophilic surface: 109.24

Pharmacophoric Properties
Hydrogen bond donors: 0	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.