MMsINC Database Search


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MMsINC code: MMs00209007

Type: Neutral
Formula: C₂₀H₂₃ClN₄O

SMILES:

ClC=1C=Cc2n(C=1)c(NCC1OCCC1)c(n2)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H23ClN4O/c1-24(2)16-8-5-14(6-9-16)19-20(22-12-17-4-3-11-26-17)25-13-15(21)7-10-18(25)23-19/h5-10,13,17,22H,3-4,11-12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.428 kcal/mol

Physical Properties
Molecular Weight: 370.884 g/mol	logS: -4.57188	SlogP: 4.3799	Reactive groups: 0

Topological Properties
Globularity: 0.0434894	Sterimol/B1: 2.8205	Sterimol/B2: 3.98536	Sterimol/B3: 6.08113
Sterimol/B4: 7.06085	Sterimol/L: 16.6699

Surface and Volume Properties
Accessible surface: 642.458	Positive charged surface: 421.324	Negative charged surface: 221.133	Volume: 355
Hydrophobic surface: 614.206	Hydrophilic surface: 28.252

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.